Mrv1718009011819392D          

 31 22  0  0  0  0            999 V2000
   -0.9221    2.0207    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -2.1030    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297    0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199   -0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370   -0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346    1.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199   -1.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124    0.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077   -0.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    1.6332    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5199    2.7379    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1517   -1.6717    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4617   -2.7912    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3389    2.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244   -2.8153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    2.8347    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.8902    1.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.8902   -1.4827    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.8902   -2.8347    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -3.0494    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494   -0.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171    0.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618   -0.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565   -0.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440    0.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618    0.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797   -0.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -1.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  2  0  0  0  0
 10  9  1  0  0  0  0
 11  1  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  2  1  0  0  0  0
 15  1  2  0  0  0  0
 16  2  2  0  0  0  0
 21  5  2  0  0  0  0
 22  9  1  0  0  0  0
 23  6  2  0  0  0  0
 25 21  1  0  0  0  0
 26 23  1  0  0  0  0
 10  4  2  0  0  0  0
 26 25  2  0  0  0  0
M  CHG  8  11  -1  12  -1  13  -1  14  -1  17   1  18   1  19   1  20   1
M  END
> <DATABASE_ID>
DBSALT002791

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].CC1=C(OP([O-])([O-])=O)C2=CC=CC=C2C(OP([O-])([O-])=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O8P2.4Na.6H2O/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17;;;;;;;;;;/h2-6H,1H3,(H2,12,13,14)(H2,15,16,17);;;;;6*1H2/q;4*+1;;;;;;/p-4

> <INCHI_KEY>
QIWDGSYHBCMXSI-UHFFFAOYSA-J

> <FORMULA>
C11H20Na4O14P2

> <MOLECULAR_WEIGHT>
530.174

> <EXACT_MASS>
529.99190644

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
26.186935649012018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrasodium hexahydrate 2-methyl-4-(phosphonooxy)naphthalen-1-yl phosphate

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.5612830273333334

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.075618569922639

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4713832235792101

> <JCHEM_POLAR_SURFACE_AREA>
144.84

> <JCHEM_REFRACTIVITY>
68.77020000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrasodium hexahydrate 2-methyl-4-(phosphonooxy)naphthalen-1-yl phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002791

> <NAME>
Menadiol sodium diphosphate

> <DRUG_DRUGBANK_ID>
DB14650

> <DRUG_NAME>
Menadiol diphosphate

> <CAS_NUMBER>
6700-42-1

> <UNII>
2OVL75B30W

$$$$